2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C17H11N3O4S — CID 3094586

IUPAC2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1ccc([N+](=O)[O-])cc1C=c1sc2nc3ccccc3n2c1=O
InChIInChI=1S/C17H11N3O4S/c1-24-14-7-6-11(20(22)23)8-10(14)9-15-16(21)19-13-5-3-2-4-12(13)18-17(19)25-15/h2-9H,1H3
InChIKeyYHWMTFMDANKQOG-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.37
Rot. Bonds3

About 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3094586) has the molecular formula C17H11N3O4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3094586
Molecular FormulaC17H11N3O4S
Molecular Weight353.36 g/mol
Exact Mass353.05
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1ccc([N+](=O)[O-])cc1C=c1sc2nc3ccccc3n2c1=O
InChIInChI=1S/C17H11N3O4S/c1-24-14-7-6-11(20(22)23)8-10(14)9-15-16(21)19-13-5-3-2-4-12(13)18-17(19)25-15/h2-9H,1H3
InChIKeyYHWMTFMDANKQOG-UHFFFAOYSA-N
XLogP2.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6738055
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630948
(2Z)-2-[[2-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5350780
(2Z)-2-[(5-iodo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1049657
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
(2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 50871821
2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23881470
2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889590
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
CID 2928933
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1245045
(2Z)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 847974

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3094586) is 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1ccc([N+](=O)[O-])cc1C=c1sc2nc3ccccc3n2c1=O.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is YHWMTFMDANKQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S/c1-24-14-7-6-11(20(22)23)8-10(14)9-15-16(21)19-13-5-3-2-4-12(13)18-17(19)25-15/h2-9H,1H3.
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 353.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3094586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).